(1S,6R)-3-[2-(5-chloro-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 686747
• 分子式: C18H22ClN3O2
• 平均质量: 347.83918
• 单一同位素质量: 347.14005464
• SMILES: N1(C(=O)C[C@@H]2N[C@H](C1)CC2)CC(=O)N1Cc2c(CC1)c(Cl)ccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2Cl)CN1C[C@@H]2CC[C@H](CC1=O)N2
• InChI: InChI=1S/C18H22ClN3O2/c19-16-3-1-2-12-9-21(7-6-15(12)16)18(24)11-22-10-14-5-4-13(20-14)8-17(22)23/h1-3,13-14,20H,4-11H2/t13-,14+/m1/s1
• InChIKey: OIPFSOPLFJMEMH-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-3-[2-(5-chloro-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-3-[2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-3-[2-(5-chloro-3,4-dihydroisoquinolin-2(1H)-yl)-2-oxoethyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 19.426071
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.206501
• LogD (pH = 7.4): -1.3858685
• Log P: 1.0031329
• 摩尔折射率: 92.4326 cm^3
• 极化性: 36.06763 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.44
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2